(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

C23H18ClNO4 — CID 34808901

IUPAC(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1ccc2c(C)c(CCC(=O)Oc3ccc(Cl)c4cccnc34)c(=O)oc2c1
InChIInChI=1S/C23H18ClNO4/c1-13-5-6-15-14(2)16(23(27)29-20(15)12-13)7-10-21(26)28-19-9-8-18(24)17-4-3-11-25-22(17)19/h3-6,8-9,11-12H,7,10H2,1-2H3
InChIKeyBDJFSRDASOOOPS-UHFFFAOYSA-N
MW407.85 g/mol
LogP5.15
Rot. Bonds4

About (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (PubChem CID 34808901) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
PubChem CID34808901
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1ccc2c(C)c(CCC(=O)Oc3ccc(Cl)c4cccnc34)c(=O)oc2c1
InChIInChI=1S/C23H18ClNO4/c1-13-5-6-15-14(2)16(23(27)29-20(15)12-13)7-10-21(26)28-19-9-8-18(24)17-4-3-11-25-22(17)19/h3-6,8-9,11-12H,7,10H2,1-2H3
InChIKeyBDJFSRDASOOOPS-UHFFFAOYSA-N
XLogP5.15
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (CID 34808901) is (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is Cc1ccc2c(C)c(CCC(=O)Oc3ccc(Cl)c4cccnc34)c(=O)oc2c1.
What is the InChIKey of (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The InChIKey is BDJFSRDASOOOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4/c1-13-5-6-15-14(2)16(23(27)29-20(15)12-13)7-10-21(26)28-19-9-8-18(24)17-4-3-11-25-22(17)19/h3-6,8-9,11-12H,7,10H2,1-2H3.
What are the key properties of (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate has a molecular weight of 407.85 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 34808901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).